Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785) are used to calculate the correlation energies of first-row atoms, ions and molecules. The correlation contributions to ionization energies, electron a...

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Bibliographic Details
Published in:Chemical physics letters 1989-05, Vol.157 (3), p.200-206
Main Authors: Miehlich, Burkhard, Savin, Andreas, Stoll, Hermann, Preuss, Heinzwerner
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785) are used to calculate the correlation energies of first-row atoms, ions and molecules. The correlation contributions to ionization energies, electron affinities and dissociation energies thus obtained are of comparable quality to those of other density functionals.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(89)87234-3